(Z)-2-[5-[1-(1-butan-2-ylcyclopentyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-N-methylbut-2-en-1-imine

C23H35N — CID 144756872

IUPAC(Z)-2-[5-[1-(1-butan-2-ylcyclopentyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-N-methylbut-2-en-1-imine
SMILESC/C=C(\C=N\C)C1=CC=CC(C(C)C2(C(C)CC)CCCC2)=CC1
InChIInChI=1S/C23H35N/c1-6-18(3)23(15-8-9-16-23)19(4)21-11-10-12-22(14-13-21)20(7-2)17-24-5/h7,10-13,17-19H,6,8-9,14-16H2,1-5H3/b20-7+,24-17+
InChIKeyVWJWVZRQHVCNOF-DCNFSDBASA-N
MW325.54 g/mol
LogP6.69
Rot. Bonds6

About (Z)-2-[5-[1-(1-butan-2-ylcyclopentyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-N-methylbut-2-en-1-imine

(Z)-2-[5-[1-(1-butan-2-ylcyclopentyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-N-methylbut-2-en-1-imine (PubChem CID 144756872) has the molecular formula C23H35N and a molecular weight of 325.54 g/mol. Its IUPAC name is (Z)-2-[5-[1-(1-butan-2-ylcyclopentyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-N-methylbut-2-en-1-imine.

Molecular Properties

Compound Name(Z)-2-[5-[1-(1-butan-2-ylcyclopentyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-N-methylbut-2-en-1-imine
PubChem CID144756872
Molecular FormulaC23H35N
Molecular Weight325.54 g/mol
Exact Mass325.28
IUPAC Name(Z)-2-[5-[1-(1-butan-2-ylcyclopentyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-N-methylbut-2-en-1-imine
SMILESC/C=C(\C=N\C)C1=CC=CC(C(C)C2(C(C)CC)CCCC2)=CC1
InChIInChI=1S/C23H35N/c1-6-18(3)23(15-8-9-16-23)19(4)21-11-10-12-22(14-13-21)20(7-2)17-24-5/h7,10-13,17-19H,6,8-9,14-16H2,1-5H3/b20-7+,24-17+
InChIKeyVWJWVZRQHVCNOF-DCNFSDBASA-N
XLogP6.69
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.54
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (Z)-2-[5-[1-(1-butan-2-ylcyclopentyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-N-methylbut-2-en-1-imine with MolForge

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Launch Full Analysis

Related Compounds

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N-ethyl-1-[5-(6-fluoro-2-methylcyclohex-2-en-1-yl)-2-methylcyclohepta-1,3-dien-1-yl]methanimine
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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[5-[1-(1-butan-2-ylcyclopentyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-N-methylbut-2-en-1-imine?
The IUPAC name of (Z)-2-[5-[1-(1-butan-2-ylcyclopentyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-N-methylbut-2-en-1-imine (CID 144756872) is (Z)-2-[5-[1-(1-butan-2-ylcyclopentyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-N-methylbut-2-en-1-imine.
What is the SMILES notation for (Z)-2-[5-[1-(1-butan-2-ylcyclopentyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-N-methylbut-2-en-1-imine?
The canonical SMILES for (Z)-2-[5-[1-(1-butan-2-ylcyclopentyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-N-methylbut-2-en-1-imine is C/C=C(\C=N\C)C1=CC=CC(C(C)C2(C(C)CC)CCCC2)=CC1.
What is the InChIKey of (Z)-2-[5-[1-(1-butan-2-ylcyclopentyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-N-methylbut-2-en-1-imine?
The InChIKey is VWJWVZRQHVCNOF-DCNFSDBASA-N. The full InChI is InChI=1S/C23H35N/c1-6-18(3)23(15-8-9-16-23)19(4)21-11-10-12-22(14-13-21)20(7-2)17-24-5/h7,10-13,17-19H,6,8-9,14-16H2,1-5H3/b20-7+,24-17+.
What are the key properties of (Z)-2-[5-[1-(1-butan-2-ylcyclopentyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-N-methylbut-2-en-1-imine?
(Z)-2-[5-[1-(1-butan-2-ylcyclopentyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-N-methylbut-2-en-1-imine has a molecular weight of 325.54 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[5-[1-(1-butan-2-ylcyclopentyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-N-methylbut-2-en-1-imine is sourced from PubChem (CID 144756872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).